71587637
  -OEChem-05201910533D

 44 46  0     1  0  0  0  0  0999 V2000
    6.1151    2.3834   -1.6851 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    1.0879   -0.8059 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.3322    1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    0.5574    2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -0.4086    0.2889 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3411   -1.3461    1.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7753   -0.8899   -1.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1595   -0.9564    1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7051   -0.9679   -0.3750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3399   -0.4061   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -2.7190    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -2.4154   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.3960    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.4141   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    0.3807    1.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8099   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -1.2104   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.8895   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -0.7033   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    1.3967   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    0.7368   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.6003   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    2.6585    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -1.3150    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.4941   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.6810    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -2.0274   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.6884   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.7148   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -3.4091    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -3.1917    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -2.7611   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -2.9302   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -1.3204    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -0.3145    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    1.7796    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -2.2269    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    1.5501   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -1.3228    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    2.4129   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895   -0.2260   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    3.3175    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    2.6870    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    3.0037    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
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 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  ISO  1   1 123
M  END
> <DATABASE_ID>
DB15144

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GTQLIPQFXVKRKJ-HYRAKNMCSA-N/SDF?record_type=3d

> <SMILES>
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(F)C=C1)N2C\C=C\[123I]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1/i20-4

> <INCHI_KEY>
GTQLIPQFXVKRKJ-HYRAKNMCSA-N

> <FORMULA>
C18H21FINO2

> <MOLECULAR_WEIGHT>
425.275

> <EXACT_MASS>
425.061230027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1860850060329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(2E)-3-(¹²³I)iodoprop-2-en-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.9505804279999994

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.590797575785283

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
97.34190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$